(7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C28H30F3N3O3S — CID 118282372

IUPAC(7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCCCS(=O)(=O)c3ccccc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F3N3O3S/c1-19(2)26-25-22(18-34(26)17-20-9-11-23(12-10-20)28(29,30)31)15-21(16-33-25)27(35)32-13-6-14-38(36,37)24-7-4-3-5-8-24/h3-5,7-12,15-16,19,26H,6,13-14,17-18H2,1-2H3,(H,32,35)/t26-/m0/s1
InChIKeyPHTCVVIZCXYLGJ-SANMLTNESA-N
MW545.63 g/mol
LogP5.41
Rot. Bonds9

About (7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282372) has the molecular formula C28H30F3N3O3S and a molecular weight of 545.63 g/mol. Its IUPAC name is (7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282372
Molecular FormulaC28H30F3N3O3S
Molecular Weight545.63 g/mol
Exact Mass545.20
IUPAC Name(7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCCCS(=O)(=O)c3ccccc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F3N3O3S/c1-19(2)26-25-22(18-34(26)17-20-9-11-23(12-10-20)28(29,30)31)15-21(16-33-25)27(35)32-13-6-14-38(36,37)24-7-4-3-5-8-24/h3-5,7-12,15-16,19,26H,6,13-14,17-18H2,1-2H3,(H,32,35)/t26-/m0/s1
InChIKeyPHTCVVIZCXYLGJ-SANMLTNESA-N
XLogP5.41
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282372) is (7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)NCCCS(=O)(=O)c3ccccc3)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is PHTCVVIZCXYLGJ-SANMLTNESA-N. The full InChI is InChI=1S/C28H30F3N3O3S/c1-19(2)26-25-22(18-34(26)17-20-9-11-23(12-10-20)28(29,30)31)15-21(16-33-25)27(35)32-13-6-14-38(36,37)24-7-4-3-5-8-24/h3-5,7-12,15-16,19,26H,6,13-14,17-18H2,1-2H3,(H,32,35)/t26-/m0/s1.
What are the key properties of (7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 545.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).